Detail publikace

Stability of Cu and Al crystals along displacive transformation paths

ČERNÝ, M. BOYER, R. ŠOB, M. YIP, S.

Anglický název

Stability of Cu and Al crystals along displacive transformation paths

Typ

Abstrakt

Jazyk

en

Originální abstrakt

Stability of ground-state and higher-energy phases of Cu and Al encountered along the tetragonal (bcc-fcc), trigonal (bcc-simple cubic-fcc) and hexagonal (bcc-hcp) displacive transformation paths is studied. Total energy is computed by means of many-body semiempirical interatomic potentials developed by Mishin and ab initio electronic structure calculations (ultra-soft pseudopotentials, VASP code). Comparison of these two calculations provides a means for the further analysis of the efficacy of the potentials. The additional testing gives further insight into the usefulness of classical potentials for atomistic modelling of lattice defects in these metals.

Vydáno

2004-07-19

Místo

Praha

Kniha

Book of abstracts CMD20

Strany od–do

267–

Počet stran

1

BIBTEX


@misc{BUT60403,
  author="Miroslav {Černý} and Robert {Boyer} and Mojmír {Šob} and Sidney {Yip}",
  title="Stability of Cu and Al crystals along displacive transformation paths",
  booktitle="Book of abstracts CMD20",
  year="2004",
  pages="1",
  address="Praha",
  note="Abstract"
}